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Ac2AgSnS5

Alexandria ALEX

Alex-ID: agm005155285 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ac2AgSnS5
Alex-ID
agm005155285
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
447.07
ų
Cell a
4.3416
Å
Cell b
9.0622
Å
Cell c
11.7036
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2AgSnS5
Ac
4.00 · 22.2%
Ag
2.00 · 11.1%
Sn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
-1.6569
eV/atom
Corrected total energy
-101.2402
eV
Raw total energy
-94.6056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

Ac3AgSnS7 Ag SnS

Computed at

2023-01-19 13:53:00.823401

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005155285).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005155285
data_agm005155285
_cell_length_a     4.34165
_cell_length_b     9.06217
_cell_length_c     11.70361
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.85986
_cell_volume       447.06881
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.88060 0.76119 0.80151 1.00000
  Ac2 Ac 0.12646 0.25293 0.68072 1.00000
  Ac3 Ac 0.11940 0.23881 0.30151 1.00000
  Ac4 Ac 0.87354 0.74707 0.18072 1.00000
  Ag1 Ag 0.76770 0.53540 0.54156 1.00000
  Ag2 Ag 0.23230 0.46460 0.04156 1.00000
  Sn1 Sn 0.58343 0.16687 0.97514 1.00000
  Sn2 Sn 0.41657 0.83313 0.47514 1.00000
  S1 S 0.36917 0.73833 0.99241 1.00000
  S2 S 0.69898 0.39795 0.83608 1.00000
  S3 S 0.51037 0.02074 0.77849 1.00000
  S4 S 0.30510 0.61019 0.65526 1.00000
  S5 S 0.96689 0.93379 0.56280 1.00000
  S6 S 0.63083 0.26167 0.49241 1.00000
  S7 S 0.30102 0.60205 0.33608 1.00000
  S8 S 0.48963 0.97926 0.27849 1.00000
  S9 S 0.69490 0.38981 0.15526 1.00000
  S10 S 0.03311 0.06621 0.06280 1.00000
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